GENERAL INFO
| Title: | /2_electrons/2_H+/Mo2O2S8H2 BA2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13512 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | H2Mo2O2S8 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -70.0493 | eV |
| Kinetic Energy | 79.7146 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.9517 | eV |
| XC Energy | -73.4038 | eV |
| Solvation | -7.8870 | eV |
| Dispersion Energy | -0.4037 | eV |
| Total Bonding Energy | -86.9808 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000167648 |
| Orthogonalized Fragments: | 0.00002479149133 |
| SCF: | 0.00006969242354 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.92572496 | 6.93793604 | 20.58679929 | 46.88705169 | -13.18406278 | 56.03867327 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.037857 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.428 | 34.550 | 64.839 | 143.817 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 33.483 | 35.261 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 52.170 | 58.131 | |
| G (kJ.mol-1 // kcal.mol-1) | -8421.8 // -2012.8 |
Timing
| Factor | |
|---|---|
| Cpu | 6422.08 |
| System | 1591.41 |
| Elapsed | 8056.82 |
Report data
This HTML file
